# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_dm11107
_database_code_depnum_ccdc_archive 'CCDC 879996'
#TrackingRef 'dm11107.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H32 N3 O3'
_chemical_formula_weight         446.56
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   C222(1)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
_cell_length_a                   16.19560(10)
_cell_length_b                   17.75810(10)
_cell_length_c                   18.1464(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5218.96(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7976
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      67.30
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17440
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         67.49
_reflns_number_total             4631
_reflns_number_gt                4364
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1348P)^2^+1.0852P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4631
_refine_ls_number_parameters     299
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1869
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.04277(13) 0.11433(11) 0.94281(11) 0.0398(4) Uani 1 1 d . . .
N2 N -0.00642(14) 0.25384(11) 0.83760(11) 0.0420(4) Uani 1 1 d . . .
N3 N 0.09927(13) 0.03751(12) 0.81537(10) 0.0417(4) Uani 1 1 d . . .
H3A H 0.0905 0.0155 0.8569 0.050 Uiso 1 1 calc R . .
O1 O 0.06026(14) 0.06312(11) 1.05819(10) 0.0564(5) Uani 1 1 d . . .
O2 O 0.09838(12) 0.14799(10) 0.75382(10) 0.0487(4) Uani 1 1 d . . .
C1 C 0.09085(14) 0.15435(12) 0.88637(12) 0.0356(5) Uani 1 1 d . . .
C2 C 0.08833(17) 0.09328(13) 1.00234(13) 0.0423(5) Uani 1 1 d . . .
C3 C 0.17470(17) 0.11358(14) 0.98595(14) 0.0448(6) Uani 1 1 d . . .
C4 C 0.2466(2) 0.10017(19) 1.02622(17) 0.0612(8) Uani 1 1 d . . .
H4 H 0.2449 0.0765 1.0719 0.073 Uiso 1 1 calc R . .
C5 C 0.3202(2) 0.1234(2) 0.9955(2) 0.0698(9) Uani 1 1 d . . .
H5 H 0.3692 0.1151 1.0210 0.084 Uiso 1 1 calc R . .
C6 C 0.32275(19) 0.1588(2) 0.9277(2) 0.0670(8) Uani 1 1 d . . .
H6 H 0.3734 0.1732 0.9081 0.080 Uiso 1 1 calc R . .
C7 C 0.25114(17) 0.17327(16) 0.88830(17) 0.0511(6) Uani 1 1 d . . .
H7 H 0.2528 0.1979 0.8431 0.061 Uiso 1 1 calc R . .
C8 C 0.17751(15) 0.14990(13) 0.91832(13) 0.0399(5) Uani 1 1 d . . .
C9 C 0.06236(14) 0.23463(13) 0.87856(12) 0.0363(5) Uani 1 1 d . . .
C10 C 0.09046(16) 0.29663(14) 0.91477(14) 0.0441(5) Uani 1 1 d . . .
H10 H 0.1357 0.2985 0.9463 0.053 Uiso 1 1 calc R . .
C11 C 0.03829(15) 0.35808(14) 0.89577(15) 0.0456(5) Uani 1 1 d . . .
C12 C 0.0351(2) 0.43502(16) 0.9139(2) 0.0649(8) Uani 1 1 d . . .
H12 H 0.0732 0.4554 0.9466 0.078 Uiso 1 1 calc R . .
C13 C -0.0239(2) 0.47922(17) 0.8835(3) 0.0767(11) Uani 1 1 d . . .
H13 H -0.0256 0.5302 0.8953 0.092 Uiso 1 1 calc R . .
C14 C -0.0813(2) 0.4501(2) 0.8355(3) 0.0761(10) Uani 1 1 d . . .
H14 H -0.1212 0.4821 0.8159 0.091 Uiso 1 1 calc R . .
C15 C -0.0820(2) 0.3750(2) 0.81515(18) 0.0618(8) Uani 1 1 d . . .
H15 H -0.1207 0.3560 0.7822 0.074 Uiso 1 1 calc R . .
C16 C -0.02130(16) 0.32929(14) 0.84671(13) 0.0432(5) Uani 1 1 d . . .
C17 C -0.04607(16) 0.10420(15) 0.93758(14) 0.0459(6) Uani 1 1 d . . .
H17A H -0.0601 0.0549 0.9569 0.055 Uiso 1 1 calc R . .
H17B H -0.0618 0.1051 0.8860 0.055 Uiso 1 1 calc R . .
C18 C -0.0964(2) 0.16345(19) 0.97872(17) 0.0597(7) Uani 1 1 d . . .
H18A H -0.0887 0.1571 1.0314 0.072 Uiso 1 1 calc R . .
H18B H -0.0769 0.2133 0.9654 0.072 Uiso 1 1 calc R . .
C19 C -0.1866(2) 0.1569(3) 0.9605(3) 0.0977(15) Uani 1 1 d . . .
H19A H -0.1939 0.1606 0.9081 0.147 Uiso 1 1 calc R . .
H19B H -0.2164 0.1967 0.9843 0.147 Uiso 1 1 calc R . .
H19C H -0.2070 0.1092 0.9774 0.147 Uiso 1 1 calc R . .
C20 C 0.09346(14) 0.11223(13) 0.81150(12) 0.0368(5) Uani 1 1 d . . .
C21 C 0.12013(16) -0.00819(14) 0.75079(14) 0.0431(5) Uani 1 1 d . . .
H21 H 0.0805 0.0036 0.7116 0.052 Uiso 1 1 calc R . .
C22 C 0.2052(2) 0.0084(2) 0.7224(3) 0.0807(11) Uani 1 1 d . . .
H22A H 0.2454 -0.0011 0.7609 0.097 Uiso 1 1 calc R . .
H22B H 0.2089 0.0612 0.7088 0.097 Uiso 1 1 calc R . .
C23 C 0.2253(3) -0.0407(3) 0.6550(3) 0.0990(15) Uani 1 1 d . . .
H23A H 0.1894 -0.0264 0.6146 0.119 Uiso 1 1 calc R . .
H23B H 0.2818 -0.0312 0.6399 0.119 Uiso 1 1 calc R . .
C24 C 0.2150(3) -0.1223(3) 0.6700(3) 0.0920(14) Uani 1 1 d . . .
H24A H 0.2570 -0.1385 0.7047 0.110 Uiso 1 1 calc R . .
H24B H 0.2228 -0.1503 0.6247 0.110 Uiso 1 1 calc R . .
C25 C 0.1315(3) -0.1395(2) 0.7008(2) 0.0827(12) Uani 1 1 d . . .
H25A H 0.1290 -0.1924 0.7141 0.099 Uiso 1 1 calc R . .
H25B H 0.0900 -0.1303 0.6633 0.099 Uiso 1 1 calc R . .
C26 C 0.1122(3) -0.09135(17) 0.76914(17) 0.0670(9) Uani 1 1 d . . .
H26A H 0.0566 -0.1019 0.7860 0.080 Uiso 1 1 calc R . .
H26B H 0.1502 -0.1041 0.8086 0.080 Uiso 1 1 calc R . .
O1S O 0.5006(9) 0.1749(6) 0.7062(5) 0.265(4) Uani 1 1 d U . .
C1S C 0.4063(11) 0.1625(9) 0.6992(9) 0.258(6) Uani 1 1 d U . .
H1S1 H 0.3960 0.1202 0.6675 0.387 Uiso 1 1 d R . .
H1S2 H 0.3826 0.2070 0.6778 0.387 Uiso 1 1 d R . .
H1S3 H 0.3818 0.1534 0.7465 0.387 Uiso 1 1 d R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0479(11) 0.0411(9) 0.0304(9) 0.0034(7) -0.0017(8) -0.0009(8)
N2 0.0472(10) 0.0457(10) 0.0332(9) 0.0001(8) -0.0048(8) 0.0052(9)
N3 0.0538(11) 0.0408(9) 0.0306(9) 0.0012(8) -0.0006(8) 0.0007(9)
O1 0.0795(13) 0.0580(11) 0.0317(9) 0.0082(8) 0.0011(9) -0.0010(9)
O2 0.0666(11) 0.0495(9) 0.0299(8) 0.0052(7) 0.0025(8) 0.0111(8)
C1 0.0413(10) 0.0389(10) 0.0266(10) 0.0021(8) -0.0012(9) 0.0000(9)
C2 0.0613(14) 0.0392(11) 0.0264(10) 0.0018(9) -0.0041(11) 0.0029(10)
C3 0.0541(14) 0.0448(12) 0.0357(12) -0.0005(10) -0.0087(10) 0.0063(11)
C4 0.0657(17) 0.0695(18) 0.0485(15) 0.0012(13) -0.0220(14) 0.0094(15)
C5 0.0547(16) 0.082(2) 0.072(2) -0.0078(17) -0.0271(16) 0.0115(15)
C6 0.0423(13) 0.079(2) 0.080(2) -0.0067(17) -0.0060(14) 0.0002(14)
C7 0.0481(13) 0.0558(14) 0.0492(14) -0.0017(12) -0.0027(11) 0.0014(11)
C8 0.0439(11) 0.0385(10) 0.0374(12) -0.0029(9) -0.0061(10) 0.0022(9)
C9 0.0396(10) 0.0401(11) 0.0292(10) 0.0014(8) -0.0001(8) 0.0003(9)
C10 0.0433(11) 0.0462(12) 0.0427(12) -0.0042(10) -0.0048(10) -0.0020(10)
C11 0.0479(12) 0.0423(12) 0.0464(13) 0.0002(10) 0.0078(10) 0.0003(10)
C12 0.0668(17) 0.0451(14) 0.083(2) -0.0112(15) 0.0102(16) 0.0003(12)
C13 0.076(2) 0.0445(14) 0.109(3) 0.0005(16) 0.026(2) 0.0104(14)
C14 0.074(2) 0.0620(18) 0.093(2) 0.0194(18) 0.015(2) 0.0285(17)
C15 0.0594(16) 0.0685(18) 0.0575(17) 0.0152(14) -0.0010(14) 0.0185(14)
C16 0.0482(12) 0.0468(12) 0.0346(11) 0.0043(9) 0.0052(9) 0.0072(10)
C17 0.0488(13) 0.0505(13) 0.0386(12) 0.0039(10) 0.0039(10) -0.0055(10)
C18 0.0572(15) 0.0755(19) 0.0462(14) -0.0025(13) 0.0113(12) 0.0040(14)
C19 0.058(2) 0.132(4) 0.103(3) -0.022(3) 0.016(2) 0.016(2)
C20 0.0388(10) 0.0423(11) 0.0295(10) -0.0003(9) -0.0042(9) 0.0043(9)
C21 0.0484(12) 0.0465(12) 0.0342(11) -0.0017(10) -0.0031(10) 0.0060(10)
C22 0.0615(19) 0.079(2) 0.102(3) -0.022(2) 0.0229(19) -0.0013(17)
C23 0.088(3) 0.102(3) 0.107(3) -0.025(3) 0.047(3) 0.014(2)
C24 0.103(3) 0.089(3) 0.084(3) -0.023(2) -0.007(2) 0.050(2)
C25 0.125(3) 0.0607(19) 0.063(2) -0.0175(17) 0.004(2) 0.012(2)
C26 0.104(3) 0.0500(15) 0.0470(16) -0.0083(12) 0.0011(16) 0.0017(16)
O1S 0.269(4) 0.264(4) 0.262(4) -0.004(2) 0.002(2) -0.001(2)
C1S 0.258(6) 0.257(6) 0.259(6) -0.006(2) -0.002(2) 0.004(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.361(3) . ?
N1 C17 1.453(3) . ?
N1 C1 1.470(3) . ?
N2 C16 1.371(3) . ?
N2 C9 1.382(3) . ?
N3 C20 1.332(3) . ?
N3 C21 1.465(3) . ?
N3 H3A 0.8600 . ?
O1 C2 1.233(3) . ?
O2 C20 1.227(3) . ?
C1 C9 1.505(3) . ?
C1 C8 1.521(3) . ?
C1 C20 1.551(3) . ?
C2 C3 1.475(4) . ?
C3 C8 1.387(3) . ?
C3 C4 1.395(4) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.361(3) . ?
C10 C11 1.423(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(4) . ?
C11 C16 1.409(4) . ?
C12 C13 1.354(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(4) . ?
C15 H15 0.9300 . ?
C17 C18 1.526(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.502(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.501(4) . ?
C21 C26 1.519(4) . ?
C21 H21 0.9800 . ?
C22 C23 1.536(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.484(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.495(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.539(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O1S C1S 1.55(2) . ?
O1S O1S 1.589(17) 3_656 ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C17 123.7(2) . . ?
C2 N1 C1 113.5(2) . . ?
C17 N1 C1 122.62(19) . . ?
C16 N2 C9 108.5(2) . . ?
C20 N3 C21 121.7(2) . . ?
C20 N3 H3A 119.1 . . ?
C21 N3 H3A 119.1 . . ?
N1 C1 C9 111.17(18) . . ?
N1 C1 C8 101.43(18) . . ?
C9 C1 C8 111.60(19) . . ?
N1 C1 C20 113.05(18) . . ?
C9 C1 C20 112.49(17) . . ?
C8 C1 C20 106.48(18) . . ?
O1 C2 N1 124.9(3) . . ?
O1 C2 C3 128.4(2) . . ?
N1 C2 C3 106.7(2) . . ?
C8 C3 C4 121.0(3) . . ?
C8 C3 C2 108.8(2) . . ?
C4 C3 C2 130.1(3) . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C3 121.3(2) . . ?
C7 C8 C1 129.3(2) . . ?
C3 C8 C1 109.3(2) . . ?
C10 C9 N2 109.2(2) . . ?
C10 C9 C1 128.2(2) . . ?
N2 C9 C1 122.1(2) . . ?
C9 C10 C11 107.8(2) . . ?
C9 C10 H10 126.1 . . ?
C11 C10 H10 126.1 . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 C10 135.3(3) . . ?
C16 C11 C10 106.4(2) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 116.5(3) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 H15 121.8 . . ?
N2 C16 C15 129.9(3) . . ?
N2 C16 C11 108.1(2) . . ?
C15 C16 C11 122.0(3) . . ?
N1 C17 C18 114.3(2) . . ?
N1 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N1 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 111.0(3) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 N3 123.8(2) . . ?
O2 C20 C1 119.96(19) . . ?
N3 C20 C1 115.85(18) . . ?
N3 C21 C22 112.2(2) . . ?
N3 C21 C26 110.1(2) . . ?
C22 C21 C26 110.1(3) . . ?
N3 C21 H21 108.1 . . ?
C22 C21 H21 108.1 . . ?
C26 C21 H21 108.1 . . ?
C21 C22 C23 110.9(3) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 112.6(4) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 111.7(3) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 111.8(4) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C21 C26 C25 110.3(3) . . ?
C21 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C1S O1S O1S 94.0(13) . 3_656 ?
O1S C1S H1S1 109.4 . . ?
O1S C1S H1S2 108.0 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 110.9 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.066